Search for dissertations about: "BASIS-SETS"

Showing result 1 - 5 of 11 swedish dissertations containing the word BASIS-SETS.

2. 1. Computer Simulations in Materials Physics: Time-scales and Accuracy

   Author : Urban Engberg; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; basis sets; computer simulations; pseudopotentials; materials physics; density functional theory; transition state theory; O N ; quantum Monte Carlo;

   Abstract : Computer simulations are expected to play an increasingly important role within materials physics in the future. Owing to a combination of accurate physical approximations, improved implementations of these approximations, and the exponentially increasing power of computers, problems can now be solved on length and time-scales which were unimaginable only a decade ago. READ MORE

4. 2. Application and development of quantum chemical methods. Density functional theory and valence bond theory

   Author : Fuming Ying; Olav Vahtras; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

   Abstract : This thesis deals with two disjoint subdiciplines of quantum chemistry.  One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB). READ MORE

5. 3. On the role of the electron-electron interaction in two-dimensional quantum dots and rings

   Author : Erik Waltersson; Eva Lindroth; Stephanie Reimann; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum dot; quantum ring; quantum dot molecule; electronic structure; two-dimensional; many-body physics; many-body perturbation theory; coupled cluster; coupled cluster singles and doubles; quantum logical gates; quantum computing; quantum control; quantum control algorithm; Electronic structure; Elektronstruktur; fysik; Physics;

   Abstract : Many-Body Perturbation Theory is put to test as a method for reliable calculations of the electron-electron interaction in two-dimensional quantum dots. We show that second order correlation gives qualitative agreement with experiments on a level which was not found within the Hartree-Fock description. READ MORE

6. 4. Ab initio modeling of xanthate adsorption on ZnS surfaces

   Author : Pär Hellström; Luleå tekniska universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Scientific Computing; Teknisk-vetenskapliga beräkningar;

   Abstract : Modeling surface adsorption requires systems of hundreds of atoms. To model such systems at an ab initio level successfully, we need to avoid traditional quantum chemical methods. READ MORE

7. 5. Theoretical modelling of thin film growth in the B-N system

   Author : Björn Mårlid; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Boron nitride; boron; theoretical modelling; DFT; surface processes; surfaces; thin films; growth ALD; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

   Abstract : In vapour phase deposition, the knowledge and control of homogeneous and heterogeneous reactions in connection to precursor design may lead to the deposition of the desired material; structure or phase. This thesis is a document attempting to increase the knowledge of film growth in the B-N system. READ MORE